REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3pcc_1_F DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.461 122.033 120.570 0.003 0.000 2.496 2 I HA 0.231 4.401 4.170 -0.001 0.000 0.285 2 I C 0.387 176.506 176.117 0.003 0.000 1.080 2 I CA 0.104 61.406 61.300 0.003 0.000 1.404 2 I CB 0.273 38.275 38.000 0.003 0.000 1.403 2 I HN 0.295 nan 8.210 nan 0.000 0.539 3 E N 5.839 126.040 120.200 0.003 0.000 2.248 3 E HA 0.436 4.786 4.350 -0.001 0.000 0.267 3 E C -0.873 175.729 176.600 0.002 0.000 0.877 3 E CA -0.895 55.506 56.400 0.002 0.000 0.759 3 E CB 2.841 32.542 29.700 0.002 0.000 1.182 3 E HN 0.167 nan 8.360 nan 0.000 0.418 4 L N 1.194 122.418 121.223 0.003 0.000 2.569 4 L HA 0.396 4.736 4.340 -0.001 0.000 0.247 4 L C 0.521 177.393 176.870 0.002 0.000 1.135 4 L CA -0.678 54.164 54.840 0.003 0.000 0.812 4 L CB 0.016 42.077 42.059 0.004 0.000 1.431 4 L HN 0.454 nan 8.230 nan 0.000 0.499 5 L N 1.503 122.728 121.223 0.002 0.000 2.456 5 L HA 0.190 4.529 4.340 -0.001 0.000 0.272 5 L C -1.825 175.046 176.870 0.002 0.000 1.189 5 L CA -1.489 53.352 54.840 0.002 0.000 0.846 5 L CB 0.011 42.071 42.059 0.001 0.000 1.111 5 L HN 0.467 nan 8.230 nan 0.000 0.475 6 P HA 0.127 nan 4.420 nan 0.000 0.278 6 P C -0.631 176.672 177.300 0.004 0.000 1.238 6 P CA -0.579 62.523 63.100 0.002 0.000 0.794 6 P CB 0.634 32.335 31.700 0.001 0.000 0.955 7 E N 1.079 121.283 120.200 0.005 0.000 2.398 7 E HA 0.070 4.420 4.350 -0.001 0.000 0.263 7 E C -0.512 176.094 176.600 0.009 0.000 1.046 7 E CA -0.241 56.164 56.400 0.009 0.000 0.908 7 E CB 0.380 30.088 29.700 0.012 0.000 0.963 7 E HN 0.344 nan 8.360 nan 0.000 0.431 8 T N 5.963 120.524 114.554 0.011 0.000 2.867 8 T HA 0.121 4.470 4.350 -0.001 0.000 0.297 8 T C -2.217 172.493 174.700 0.017 0.000 0.989 8 T CA -0.854 61.253 62.100 0.012 0.000 1.159 8 T CB 0.518 69.393 68.868 0.012 0.000 0.928 8 T HN 0.397 nan 8.240 nan 0.000 0.538 9 P HA 0.200 nan 4.420 nan 0.000 0.271 9 P C -0.237 177.076 177.300 0.022 0.000 1.216 9 P CA -0.298 62.809 63.100 0.012 0.000 0.771 9 P CB 0.574 32.277 31.700 0.005 0.000 0.864 10 S N 2.429 118.146 115.700 0.028 0.000 2.603 10 S HA 0.256 4.726 4.470 -0.001 0.000 0.268 10 S C -0.558 174.063 174.600 0.036 0.000 1.317 10 S CA -0.344 57.887 58.200 0.053 0.000 1.012 10 S CB 0.015 63.254 63.200 0.065 0.000 0.926 10 S HN 0.310 nan 8.310 nan 0.000 0.539 11 Q N 1.135 120.965 119.800 0.049 0.000 2.416 11 Q HA 0.251 4.591 4.340 -0.001 0.000 0.281 11 Q C -0.549 175.481 176.000 0.050 0.000 1.067 11 Q CA -0.622 55.200 55.803 0.031 0.000 0.809 11 Q CB 1.592 30.341 28.738 0.019 0.000 1.418 11 Q HN 0.796 nan 8.270 nan 0.000 0.411 12 T N -0.021 114.551 114.554 0.031 0.000 2.937 12 T HA 0.141 4.490 4.350 -0.001 0.000 0.316 12 T C 1.233 175.957 174.700 0.040 0.000 1.079 12 T CA 0.819 62.943 62.100 0.039 0.000 1.131 12 T CB 0.530 69.401 68.868 0.005 0.000 1.000 12 T HN 0.638 nan 8.240 nan 0.000 0.549 13 A N 3.557 126.418 122.820 0.068 0.000 2.015 13 A HA 0.448 4.768 4.320 -0.001 0.000 0.219 13 A C 1.493 179.046 177.584 -0.052 0.000 1.163 13 A CA 1.143 53.185 52.037 0.008 0.000 0.646 13 A CB -1.434 17.587 19.000 0.036 0.000 0.806 13 A HN 2.075 nan 8.150 nan 0.000 0.448 14 G N -1.698 107.068 108.800 -0.055 0.000 2.781 14 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.683 14 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.683 14 G C -1.242 173.526 174.900 -0.221 0.000 1.390 14 G CA -0.179 44.850 45.100 -0.120 0.000 0.850 14 G HN 0.208 nan 8.290 nan 0.000 0.557 15 P HA -0.056 nan 4.420 nan 0.000 0.221 15 P C 0.816 177.740 177.300 -0.627 0.000 1.150 15 P CA 1.585 64.330 63.100 -0.592 0.000 0.800 15 P CB -0.012 31.164 31.700 -0.875 0.000 0.787 16 Y N -1.054 119.183 120.300 -0.105 0.000 2.493 16 Y HA 0.126 4.676 4.550 -0.001 0.000 0.275 16 Y C 2.348 178.163 175.900 -0.143 0.000 1.183 16 Y CA -0.877 57.166 58.100 -0.094 0.000 1.258 16 Y CB -1.347 37.078 38.460 -0.059 0.000 1.108 16 Y HN -0.225 nan 8.280 nan 0.000 0.521 17 V N 0.385 120.192 119.914 -0.179 0.000 2.370 17 V HA -0.405 3.714 4.120 -0.001 0.000 0.252 17 V C 1.933 177.889 176.094 -0.230 0.000 1.068 17 V CA 2.483 64.621 62.300 -0.271 0.000 1.061 17 V CB -0.309 31.289 31.823 -0.376 0.000 0.656 17 V HN 0.591 nan 8.190 nan 0.000 0.455 18 H N 0.060 119.149 119.070 0.033 0.000 2.390 18 H HA -0.180 4.376 4.556 -0.000 0.000 0.298 18 H C 2.333 177.665 175.328 0.007 0.000 1.106 18 H CA 2.116 58.198 56.048 0.056 0.000 1.297 18 H CB -0.330 29.551 29.762 0.198 0.000 1.375 18 H HN 0.647 nan 8.280 nan 0.000 0.509 19 I N -0.278 120.373 120.570 0.135 0.000 2.335 19 I HA -0.151 4.018 4.170 -0.001 0.000 0.251 19 I C 2.236 178.352 176.117 -0.001 0.000 1.129 19 I CA 2.046 63.383 61.300 0.062 0.000 1.402 19 I CB -0.353 37.678 38.000 0.053 0.000 1.069 19 I HN 0.246 nan 8.210 nan 0.000 0.424 20 G N 1.280 110.054 108.800 -0.044 0.000 2.510 20 G HA2 0.159 4.118 3.960 -0.001 0.000 0.212 20 G HA3 0.159 4.118 3.960 -0.001 0.000 0.212 20 G C 1.467 176.311 174.900 -0.093 0.000 1.151 20 G CA 0.242 45.295 45.100 -0.079 0.000 0.817 20 G HN 0.442 nan 8.290 nan 0.000 0.534 21 L N -0.238 120.900 121.223 -0.141 0.000 2.858 21 L HA 0.562 4.902 4.340 -0.001 0.000 0.251 21 L C 0.794 177.723 176.870 0.099 0.000 1.149 21 L CA 0.148 54.925 54.840 -0.105 0.000 0.955 21 L CB 0.866 42.605 42.059 -0.533 0.000 1.289 21 L HN 0.186 nan 8.230 nan 0.000 0.542 22 A N -0.201 122.653 122.820 0.057 0.000 3.399 22 A HA 0.408 4.728 4.320 -0.001 0.000 0.262 22 A C 0.436 177.928 177.584 -0.154 0.000 1.145 22 A CA -0.354 51.645 52.037 -0.063 0.000 0.916 22 A CB -0.003 19.129 19.000 0.221 0.000 1.360 22 A HN 0.054 nan 8.150 nan 0.000 0.628 23 L N 0.419 121.547 121.223 -0.158 0.000 1.978 23 L HA -0.217 4.122 4.340 -0.001 0.000 0.218 23 L C 2.377 179.154 176.870 -0.155 0.000 1.075 23 L CA 2.619 57.391 54.840 -0.113 0.000 0.767 23 L CB -0.793 41.214 42.059 -0.086 0.000 0.890 23 L HN 0.785 nan 8.230 nan 0.000 0.434 24 E N -0.729 119.305 120.200 -0.277 0.000 2.048 24 E HA -0.337 4.012 4.350 -0.001 0.000 0.202 24 E C 2.236 178.704 176.600 -0.220 0.000 1.021 24 E CA 1.564 57.807 56.400 -0.262 0.000 0.825 24 E CB -0.244 29.214 29.700 -0.405 0.000 0.756 24 E HN 0.484 nan 8.360 nan 0.000 0.454 25 A N 1.005 123.626 122.820 -0.331 0.000 1.884 25 A HA -0.234 4.086 4.320 -0.001 0.000 0.219 25 A C 2.318 179.803 177.584 -0.164 0.000 1.197 25 A CA 2.233 54.058 52.037 -0.353 0.000 0.637 25 A CB -0.933 17.732 19.000 -0.559 0.000 0.827 25 A HN 0.398 nan 8.150 nan 0.000 0.450 26 A N -1.353 121.472 122.820 0.009 0.000 2.248 26 A HA 0.364 4.684 4.320 -0.001 0.000 0.210 26 A C 1.756 179.414 177.584 0.123 0.000 1.174 26 A CA 1.272 53.436 52.037 0.212 0.000 0.750 26 A CB -1.425 17.698 19.000 0.206 0.000 0.780 26 A HN 2.129 nan 8.150 nan 0.000 0.478 27 G N -0.396 108.421 108.800 0.029 0.000 2.350 27 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.298 27 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.298 27 G C -0.405 174.503 174.900 0.013 0.000 1.037 27 G CA 0.372 45.482 45.100 0.017 0.000 1.074 27 G HN 0.512 nan 8.290 nan 0.000 0.511 28 N N 0.160 118.854 118.700 -0.009 0.000 2.292 28 N HA 0.622 5.362 4.740 -0.001 0.000 0.303 28 N C -2.288 173.203 175.510 -0.032 0.000 1.140 28 N CA -1.711 51.331 53.050 -0.013 0.000 0.788 28 N CB 2.235 40.718 38.487 -0.006 0.000 1.361 28 N HN 0.096 nan 8.380 nan 0.000 0.489 29 P HA 0.025 nan 4.420 nan 0.000 0.265 29 P C -0.169 177.110 177.300 -0.035 0.000 1.193 29 P CA 0.042 63.125 63.100 -0.028 0.000 0.765 29 P CB 0.190 31.879 31.700 -0.018 0.000 0.823 30 T N 1.433 115.963 114.554 -0.041 0.000 2.862 30 T HA 0.519 4.868 4.350 -0.001 0.000 0.276 30 T C 0.553 175.240 174.700 -0.021 0.000 0.974 30 T CA -0.784 61.290 62.100 -0.043 0.000 0.966 30 T CB 1.293 70.124 68.868 -0.062 0.000 1.072 30 T HN 0.299 nan 8.240 nan 0.000 0.538 31 R N -0.151 120.343 120.500 -0.011 0.000 2.602 31 R HA 0.376 4.715 4.340 -0.001 0.000 0.237 31 R C 1.119 177.427 176.300 0.013 0.000 1.219 31 R CA -0.859 55.243 56.100 0.003 0.000 1.121 31 R CB 0.277 30.581 30.300 0.006 0.000 1.408 31 R HN 0.640 nan 8.270 nan 0.000 0.559 32 D N 0.991 121.404 120.400 0.020 0.000 2.092 32 D HA -0.145 4.495 4.640 -0.001 0.000 0.193 32 D C -0.027 176.300 176.300 0.045 0.000 0.994 32 D CA 1.725 55.742 54.000 0.028 0.000 0.828 32 D CB 0.219 41.035 40.800 0.028 0.000 0.963 32 D HN 0.358 nan 8.370 nan 0.000 0.450 33 Q N 0.598 120.433 119.800 0.057 0.000 2.322 33 Q HA 0.341 4.681 4.340 -0.001 0.000 0.265 33 Q C -0.571 175.490 176.000 0.100 0.000 0.985 33 Q CA -0.477 55.380 55.803 0.091 0.000 0.849 33 Q CB 2.229 31.031 28.738 0.107 0.000 1.274 33 Q HN -0.003 nan 8.270 nan 0.000 0.449 34 E N 2.244 122.524 120.200 0.133 0.000 2.288 34 E HA 0.429 4.778 4.350 -0.001 0.000 0.268 34 E C -0.766 175.987 176.600 0.255 0.000 0.885 34 E CA -0.795 55.692 56.400 0.146 0.000 0.767 34 E CB 2.377 32.129 29.700 0.087 0.000 1.220 34 E HN 0.531 nan 8.360 nan 0.000 0.427 35 I N 2.393 123.121 120.570 0.264 0.000 2.301 35 I HA 0.241 4.411 4.170 -0.001 0.000 0.292 35 I C 0.241 176.644 176.117 0.477 0.000 1.046 35 I CA -0.184 61.309 61.300 0.322 0.000 1.282 35 I CB 0.710 38.805 38.000 0.159 0.000 1.409 35 I HN 0.293 nan 8.210 nan 0.000 0.484 36 W N 6.043 127.441 121.300 0.163 0.000 4.003 36 W HA 0.191 4.851 4.660 -0.001 0.000 0.413 36 W C 0.312 176.880 176.519 0.081 0.000 1.209 36 W CA -0.509 56.901 57.345 0.108 0.000 0.900 36 W CB 1.143 30.667 29.460 0.106 0.000 2.040 36 W HN 0.510 nan 8.180 nan 0.000 0.640 37 N N 1.779 120.012 118.700 -0.779 0.000 2.313 37 N HA 0.018 4.758 4.740 -0.001 0.000 0.207 37 N C -0.322 175.135 175.510 -0.088 0.000 1.141 37 N CA 0.051 52.762 53.050 -0.566 0.000 0.830 37 N CB -0.133 37.866 38.487 -0.814 0.000 1.008 37 N HN 0.229 nan 8.380 nan 0.000 0.481 38 R N 0.504 121.028 120.500 0.039 0.000 2.335 38 R HA 0.296 4.636 4.340 -0.001 0.000 0.302 38 R C 0.138 176.468 176.300 0.051 0.000 1.147 38 R CA -0.447 55.724 56.100 0.117 0.000 1.111 38 R CB 0.252 30.619 30.300 0.111 0.000 1.122 38 R HN -0.039 nan 8.270 nan 0.000 0.557 39 L N 2.054 123.283 121.223 0.010 0.000 2.156 39 L HA 0.228 4.568 4.340 -0.001 0.000 0.208 39 L C 0.738 177.527 176.870 -0.134 0.000 1.095 39 L CA 1.344 56.102 54.840 -0.136 0.000 0.770 39 L CB -0.063 41.884 42.059 -0.186 0.000 0.914 39 L HN 0.582 nan 8.230 nan 0.000 0.439 40 A N -0.836 122.029 122.820 0.075 0.000 2.342 40 A HA 0.549 4.868 4.320 -0.001 0.000 0.323 40 A C -0.290 177.397 177.584 0.171 0.000 1.125 40 A CA -0.631 51.510 52.037 0.173 0.000 0.785 40 A CB 0.717 19.802 19.000 0.142 0.000 1.221 40 A HN 0.026 nan 8.150 nan 0.000 0.463 41 K N 2.602 123.104 120.400 0.171 0.000 2.174 41 K HA 0.335 4.655 4.320 -0.001 0.000 0.275 41 K C -1.822 174.923 176.600 0.242 0.000 1.015 41 K CA -1.890 54.483 56.287 0.144 0.000 0.933 41 K CB 1.214 33.768 32.500 0.090 0.000 1.025 41 K HN 0.311 nan 8.250 nan 0.000 0.463 42 P HA -0.262 nan 4.420 nan 0.000 0.219 42 P C 0.262 177.561 177.300 -0.002 0.000 1.151 42 P CA 1.486 64.586 63.100 0.001 0.000 0.850 42 P CB 0.078 31.747 31.700 -0.053 0.000 0.784 43 D N -1.845 118.605 120.400 0.084 0.000 2.325 43 D HA 0.109 4.748 4.640 -0.001 0.000 0.225 43 D C 0.262 176.640 176.300 0.129 0.000 1.096 43 D CA -0.219 53.824 54.000 0.072 0.000 0.844 43 D CB -0.098 40.722 40.800 0.033 0.000 0.925 43 D HN 0.026 nan 8.370 nan 0.000 0.513 44 A N 2.363 125.330 122.820 0.246 0.000 2.363 44 A HA 0.433 4.753 4.320 -0.001 0.000 0.270 44 A C -2.140 175.536 177.584 0.154 0.000 1.121 44 A CA -1.251 50.875 52.037 0.149 0.000 0.800 44 A CB 0.377 19.445 19.000 0.114 0.000 1.052 44 A HN 0.088 nan 8.150 nan 0.000 0.493 45 P HA 0.409 nan 4.420 nan 0.000 0.269 45 P C 0.441 177.673 177.300 -0.113 0.000 1.215 45 P CA 1.170 64.256 63.100 -0.023 0.000 0.780 45 P CB 0.786 32.442 31.700 -0.074 0.000 0.898 46 G N 0.895 109.650 108.800 -0.077 0.000 2.479 46 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.686 46 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.686 46 G C -1.146 173.740 174.900 -0.024 0.000 1.295 46 G CA -0.721 44.299 45.100 -0.133 0.000 0.922 46 G HN 0.686 nan 8.290 nan 0.000 0.582 47 E N 0.603 120.763 120.200 -0.067 0.000 2.003 47 E HA 0.253 4.602 4.350 -0.001 0.000 0.279 47 E C 0.388 177.007 176.600 0.031 0.000 1.132 47 E CA -0.477 55.929 56.400 0.009 0.000 0.888 47 E CB -0.106 29.571 29.700 -0.039 0.000 1.056 47 E HN 0.492 nan 8.360 nan 0.000 0.399 48 H N 5.140 124.203 119.070 -0.012 0.000 2.848 48 H HA 0.193 4.749 4.556 -0.000 0.000 0.341 48 H C 0.518 175.877 175.328 0.052 0.000 1.060 48 H CA 0.234 56.299 56.048 0.029 0.000 1.444 48 H CB 0.668 30.457 29.762 0.045 0.000 1.446 48 H HN 0.505 nan 8.280 nan 0.000 0.583 49 I N 0.285 120.960 120.570 0.176 0.000 3.095 49 I HA 0.375 4.544 4.170 -0.001 0.000 0.310 49 I C -1.670 174.556 176.117 0.181 0.000 1.196 49 I CA -1.378 60.030 61.300 0.181 0.000 0.985 49 I CB 2.508 40.654 38.000 0.244 0.000 1.250 49 I HN 0.252 nan 8.210 nan 0.000 0.446 50 L N 4.233 125.552 121.223 0.161 0.000 2.333 50 L HA 0.661 5.001 4.340 -0.001 0.000 0.280 50 L C -1.549 175.393 176.870 0.119 0.000 1.004 50 L CA -0.569 54.324 54.840 0.089 0.000 0.820 50 L CB 1.379 43.474 42.059 0.060 0.000 1.247 50 L HN 0.647 nan 8.230 nan 0.000 0.416 51 L N 6.433 127.709 121.223 0.088 0.000 2.334 51 L HA 0.702 5.042 4.340 -0.001 0.000 0.276 51 L C -0.644 176.166 176.870 -0.099 0.000 1.014 51 L CA -0.816 54.112 54.840 0.146 0.000 0.815 51 L CB 1.824 44.071 42.059 0.313 0.000 1.268 51 L HN 0.625 nan 8.230 nan 0.000 0.428 52 L N 0.448 121.467 121.223 -0.340 0.000 2.540 52 L HA 1.037 5.377 4.340 -0.001 0.000 0.256 52 L C -0.870 175.404 176.870 -0.994 0.000 1.001 52 L CA -0.246 54.102 54.840 -0.820 0.000 0.843 52 L CB 1.616 43.411 42.059 -0.439 0.000 1.436 52 L HN 0.676 nan 8.230 nan 0.000 0.410 53 G N 0.913 108.875 108.800 -1.397 0.000 2.451 53 G HA2 0.485 4.444 3.960 -0.001 0.000 0.292 53 G HA3 0.485 4.444 3.960 -0.001 0.000 0.292 53 G C -2.141 172.375 174.900 -0.640 0.000 1.427 53 G CA -0.563 44.084 45.100 -0.755 0.000 0.792 53 G HN 0.779 nan 8.290 nan 0.000 0.498 54 Q N -1.303 118.377 119.800 -0.199 0.000 2.416 54 Q HA 0.727 5.067 4.340 -0.001 0.000 0.279 54 Q C -1.062 174.878 176.000 -0.101 0.000 1.101 54 Q CA -1.029 54.674 55.803 -0.166 0.000 0.830 54 Q CB 3.208 31.773 28.738 -0.288 0.000 1.402 54 Q HN 0.385 nan 8.270 nan 0.000 0.445 55 V N 1.685 121.476 119.914 -0.205 0.000 2.487 55 V HA 0.422 4.541 4.120 -0.001 0.000 0.298 55 V C -1.419 174.474 176.094 -0.334 0.000 1.028 55 V CA -0.733 61.501 62.300 -0.110 0.000 0.860 55 V CB 0.780 32.647 31.823 0.074 0.000 0.991 55 V HN 0.600 nan 8.190 nan 0.000 0.427 56 Y N 2.400 122.746 120.300 0.076 0.000 2.409 56 Y HA 0.569 5.118 4.550 -0.001 0.000 0.339 56 Y C 0.381 176.309 175.900 0.048 0.000 1.033 56 Y CA -1.157 56.976 58.100 0.054 0.000 1.094 56 Y CB 1.375 39.846 38.460 0.019 0.000 1.210 56 Y HN 0.820 nan 8.280 nan 0.000 0.456 57 D N -0.128 120.384 120.400 0.186 0.000 2.466 57 D HA 0.222 4.861 4.640 -0.001 0.000 0.262 57 D C 1.419 177.757 176.300 0.065 0.000 1.177 57 D CA -0.474 53.589 54.000 0.104 0.000 1.035 57 D CB 0.490 41.342 40.800 0.088 0.000 1.105 57 D HN 0.651 nan 8.370 nan 0.000 0.551 58 G N -0.789 108.027 108.800 0.027 0.000 2.470 58 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.220 58 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.220 58 G C 1.032 175.896 174.900 -0.061 0.000 1.121 58 G CA 0.283 45.380 45.100 -0.005 0.000 0.766 58 G HN 0.486 nan 8.290 nan 0.000 0.553 59 N N 0.459 119.087 118.700 -0.120 0.000 2.398 59 N HA 0.092 4.832 4.740 -0.001 0.000 0.188 59 N C 1.645 176.889 175.510 -0.442 0.000 1.122 59 N CA 0.868 53.748 53.050 -0.283 0.000 0.866 59 N CB 0.345 38.626 38.487 -0.342 0.000 0.970 59 N HN 0.391 nan 8.380 nan 0.000 0.462 60 G N 0.651 109.308 108.800 -0.238 0.000 2.137 60 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.237 60 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.237 60 G C -0.421 174.500 174.900 0.035 0.000 1.002 60 G CA -0.058 44.968 45.100 -0.125 0.000 0.702 60 G HN 0.544 nan 8.290 nan 0.000 0.515 61 H N -0.856 118.335 119.070 0.201 0.000 2.472 61 H HA 0.590 5.145 4.556 -0.001 0.000 0.335 61 H C 0.950 176.386 175.328 0.180 0.000 1.136 61 H CA -1.114 55.045 56.048 0.185 0.000 1.264 61 H CB 1.240 31.063 29.762 0.101 0.000 1.486 61 H HN 0.147 nan 8.280 nan 0.000 0.517 62 L N 2.604 123.967 121.223 0.233 0.000 2.485 62 L HA 0.030 4.369 4.340 -0.001 0.000 0.275 62 L C -0.303 176.594 176.870 0.045 0.000 1.207 62 L CA -0.277 54.553 54.840 -0.016 0.000 0.855 62 L CB 0.538 42.583 42.059 -0.025 0.000 1.114 62 L HN 0.382 nan 8.230 nan 0.000 0.485 63 V N 5.217 125.131 119.914 0.001 0.000 2.334 63 V HA 0.215 4.335 4.120 -0.001 0.000 0.267 63 V C 0.998 177.154 176.094 0.104 0.000 1.040 63 V CA -0.318 62.021 62.300 0.066 0.000 0.866 63 V CB 0.889 32.751 31.823 0.065 0.000 1.019 63 V HN 0.719 nan 8.190 nan 0.000 0.468 64 R N 2.131 122.718 120.500 0.146 0.000 2.317 64 R HA 0.083 4.423 4.340 -0.001 0.000 0.208 64 R C 0.131 176.665 176.300 0.391 0.000 0.914 64 R CA 0.380 56.622 56.100 0.235 0.000 1.060 64 R CB 0.235 30.676 30.300 0.235 0.000 1.015 64 R HN 0.865 nan 8.270 nan 0.000 0.498 65 D N -0.728 119.862 120.400 0.317 0.000 2.535 65 D HA -0.020 4.620 4.640 -0.001 0.000 0.229 65 D C 0.119 176.604 176.300 0.308 0.000 1.238 65 D CA -0.379 53.854 54.000 0.388 0.000 0.824 65 D CB 0.184 41.085 40.800 0.168 0.000 1.045 65 D HN -0.071 nan 8.370 nan 0.000 0.500 66 S N -0.055 115.825 115.700 0.300 0.000 2.592 66 S HA 0.539 5.008 4.470 -0.001 0.000 0.271 66 S C -0.323 174.515 174.600 0.397 0.000 1.326 66 S CA -0.848 57.518 58.200 0.277 0.000 1.024 66 S CB 0.843 64.157 63.200 0.189 0.000 0.921 66 S HN 0.274 nan 8.310 nan 0.000 0.527 67 F N 1.627 121.694 119.950 0.195 0.000 2.561 67 F HA 0.732 5.258 4.527 -0.001 0.000 0.313 67 F C -2.047 173.864 175.800 0.184 0.000 1.126 67 F CA -1.116 57.005 58.000 0.201 0.000 0.918 67 F CB 1.155 40.265 39.000 0.183 0.000 1.199 67 F HN 0.560 nan 8.300 nan 0.000 0.444 68 L N 4.775 125.579 121.223 -0.698 0.000 2.388 68 L HA 0.575 4.915 4.340 -0.001 0.000 0.264 68 L C -0.952 175.449 176.870 -0.783 0.000 0.998 68 L CA -0.553 53.943 54.840 -0.573 0.000 0.817 68 L CB 2.305 44.007 42.059 -0.595 0.000 1.338 68 L HN 0.584 nan 8.230 nan 0.000 0.414 69 E N 1.199 121.153 120.200 -0.409 0.000 2.238 69 E HA 0.748 5.097 4.350 -0.001 0.000 0.267 69 E C -1.349 175.104 176.600 -0.244 0.000 0.887 69 E CA -0.875 55.306 56.400 -0.364 0.000 0.769 69 E CB 3.120 32.796 29.700 -0.039 0.000 1.187 69 E HN 0.416 nan 8.360 nan 0.000 0.416 70 V N -0.643 119.056 119.914 -0.359 0.000 2.876 70 V HA 0.666 4.785 4.120 -0.001 0.000 0.312 70 V C -1.177 174.981 176.094 0.106 0.000 1.085 70 V CA -0.879 61.345 62.300 -0.127 0.000 0.945 70 V CB 2.189 33.891 31.823 -0.200 0.000 1.017 70 V HN 0.819 nan 8.190 nan 0.000 0.428 71 W N 5.482 126.801 121.300 0.032 0.000 2.900 71 W HA 0.713 5.373 4.660 -0.000 0.000 0.336 71 W C -1.548 175.108 176.519 0.228 0.000 1.064 71 W CA -0.467 56.989 57.345 0.186 0.000 1.237 71 W CB 2.145 31.735 29.460 0.217 0.000 1.391 71 W HN 1.037 nan 8.180 nan 0.000 0.468 72 Q N 3.832 123.538 119.800 -0.156 0.000 2.435 72 Q HA 0.704 5.043 4.340 -0.001 0.000 0.282 72 Q C -1.394 174.281 176.000 -0.542 0.000 1.020 72 Q CA -0.949 54.719 55.803 -0.226 0.000 0.820 72 Q CB 1.836 30.506 28.738 -0.113 0.000 1.436 72 Q HN 0.420 nan 8.270 nan 0.000 0.395 73 A N 1.570 123.794 122.820 -0.992 0.000 2.406 73 A HA 0.380 4.700 4.320 -0.001 0.000 0.243 73 A C -0.150 177.110 177.584 -0.540 0.000 1.082 73 A CA 0.303 51.702 52.037 -1.063 0.000 0.786 73 A CB -0.074 18.322 19.000 -1.007 0.000 1.029 73 A HN 0.880 nan 8.150 nan 0.000 0.495 74 D N 0.342 120.410 120.400 -0.553 0.000 2.403 74 D HA 0.402 5.042 4.640 -0.001 0.000 0.278 74 D C 1.210 177.126 176.300 -0.639 0.000 1.230 74 D CA 0.240 53.666 54.000 -0.957 0.000 1.062 74 D CB -0.133 40.078 40.800 -0.981 0.000 1.119 74 D HN 0.446 nan 8.370 nan 0.000 0.557 75 A N -0.734 121.720 122.820 -0.610 0.000 1.972 75 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 75 A C 1.674 179.077 177.584 -0.301 0.000 1.169 75 A CA 1.140 52.935 52.037 -0.403 0.000 0.635 75 A CB -0.746 18.043 19.000 -0.352 0.000 0.810 75 A HN 0.525 nan 8.150 nan 0.000 0.446 76 N N -0.687 117.843 118.700 -0.283 0.000 2.398 76 N HA 0.129 4.869 4.740 -0.001 0.000 0.188 76 N C 0.985 176.371 175.510 -0.207 0.000 1.122 76 N CA 0.973 53.900 53.050 -0.204 0.000 0.866 76 N CB 0.325 38.718 38.487 -0.157 0.000 0.970 76 N HN 0.639 nan 8.380 nan 0.000 0.462 77 G N 1.090 109.722 108.800 -0.281 0.000 2.171 77 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.238 77 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.238 77 G C -0.339 174.379 174.900 -0.304 0.000 1.039 77 G CA -0.198 44.724 45.100 -0.296 0.000 0.759 77 G HN 0.374 nan 8.290 nan 0.000 0.501 78 E N -0.836 119.170 120.200 -0.323 0.000 2.199 78 E HA 0.568 4.918 4.350 -0.001 0.000 0.269 78 E C -0.724 175.692 176.600 -0.307 0.000 0.899 78 E CA -0.958 55.302 56.400 -0.234 0.000 0.772 78 E CB 1.117 30.752 29.700 -0.109 0.000 1.155 78 E HN 0.246 nan 8.360 nan 0.000 0.408 79 Y N 2.114 122.350 120.300 -0.107 0.000 2.365 79 Y HA 0.096 4.646 4.550 -0.000 0.000 0.340 79 Y C 0.179 176.066 175.900 -0.022 0.000 1.016 79 Y CA -0.404 57.588 58.100 -0.180 0.000 1.196 79 Y CB 0.887 39.253 38.460 -0.157 0.000 1.167 79 Y HN 0.223 nan 8.280 nan 0.000 0.509 80 Q N 4.067 123.941 119.800 0.123 0.000 2.503 80 Q HA 0.074 4.414 4.340 -0.001 0.000 0.227 80 Q C 0.269 176.455 176.000 0.310 0.000 1.109 80 Q CA -0.237 55.680 55.803 0.189 0.000 0.922 80 Q CB 0.734 29.587 28.738 0.191 0.000 1.249 80 Q HN 0.809 nan 8.270 nan 0.000 0.530 81 D N 0.399 121.021 120.400 0.371 0.000 2.289 81 D HA -0.043 4.597 4.640 -0.001 0.000 0.207 81 D C 0.201 176.667 176.300 0.276 0.000 0.966 81 D CA 0.057 54.321 54.000 0.441 0.000 0.868 81 D CB 0.281 41.308 40.800 0.379 0.000 0.943 81 D HN 0.275 nan 8.370 nan 0.000 0.514 82 A N 0.695 123.634 122.820 0.200 0.000 2.539 82 A HA 0.216 4.536 4.320 -0.001 0.000 0.306 82 A C -0.865 176.812 177.584 0.155 0.000 1.392 82 A CA -0.556 51.570 52.037 0.149 0.000 1.060 82 A CB -1.027 18.032 19.000 0.099 0.000 1.134 82 A HN 0.272 nan 8.150 nan 0.000 0.542 83 Y N 3.724 124.072 120.300 0.081 0.000 2.496 83 Y HA 0.254 4.804 4.550 -0.000 0.000 0.334 83 Y C 0.283 176.219 175.900 0.060 0.000 1.080 83 Y CA 0.866 59.015 58.100 0.081 0.000 1.355 83 Y CB 0.264 38.769 38.460 0.075 0.000 1.193 83 Y HN 0.717 nan 8.280 nan 0.000 0.523 84 N N 5.862 124.349 118.700 -0.354 0.000 2.406 84 N HA 0.123 4.863 4.740 -0.001 0.000 0.283 84 N C -0.138 175.180 175.510 -0.321 0.000 1.074 84 N CA -0.459 52.471 53.050 -0.199 0.000 0.916 84 N CB 1.345 39.792 38.487 -0.067 0.000 1.639 84 N HN 0.829 nan 8.380 nan 0.000 0.485 85 L N 2.040 123.166 121.223 -0.161 0.000 2.362 85 L HA -0.046 4.293 4.340 -0.001 0.000 0.219 85 L C 1.496 178.325 176.870 -0.069 0.000 1.134 85 L CA 1.101 55.880 54.840 -0.102 0.000 0.807 85 L CB 0.031 42.101 42.059 0.019 0.000 0.927 85 L HN 0.602 nan 8.230 nan 0.000 0.447 86 E N -0.479 119.687 120.200 -0.057 0.000 2.285 86 E HA -0.046 4.304 4.350 -0.001 0.000 0.194 86 E C 0.361 176.940 176.600 -0.036 0.000 0.997 86 E CA -0.181 56.201 56.400 -0.029 0.000 0.845 86 E CB 0.133 29.826 29.700 -0.012 0.000 0.782 86 E HN 0.427 nan 8.360 nan 0.000 0.491 87 N N 0.487 119.143 118.700 -0.072 0.000 2.329 87 N HA -0.055 4.685 4.740 -0.001 0.000 0.237 87 N C 0.422 175.922 175.510 -0.017 0.000 1.258 87 N CA 0.417 53.437 53.050 -0.049 0.000 0.866 87 N CB 0.719 39.149 38.487 -0.094 0.000 1.102 87 N HN 0.073 nan 8.380 nan 0.000 0.440 88 A N 0.894 123.737 122.820 0.037 0.000 2.072 88 A HA 0.103 4.423 4.320 -0.001 0.000 0.216 88 A C 0.194 177.863 177.584 0.142 0.000 1.156 88 A CA 0.638 52.721 52.037 0.076 0.000 0.701 88 A CB -0.135 18.916 19.000 0.085 0.000 0.816 88 A HN 0.571 nan 8.150 nan 0.000 0.458 89 F N -0.170 119.752 119.950 -0.048 0.000 2.574 89 F HA 0.527 5.054 4.527 -0.000 0.000 0.313 89 F C -1.614 174.149 175.800 -0.062 0.000 1.130 89 F CA -1.158 56.804 58.000 -0.063 0.000 0.936 89 F CB 1.429 40.375 39.000 -0.089 0.000 1.219 89 F HN -0.081 nan 8.300 nan 0.000 0.445 90 N N 3.287 121.431 118.700 -0.927 0.000 2.314 90 N HA 0.210 4.950 4.740 -0.001 0.000 0.294 90 N C -0.123 174.836 175.510 -0.919 0.000 1.029 90 N CA -0.360 52.321 53.050 -0.615 0.000 0.845 90 N CB 2.254 40.490 38.487 -0.418 0.000 1.321 90 N HN 0.611 nan 8.380 nan 0.000 0.481 91 S N 0.827 116.333 115.700 -0.324 0.000 2.453 91 S HA 0.046 4.515 4.470 -0.001 0.000 0.231 91 S C 0.287 174.974 174.600 0.144 0.000 1.005 91 S CA 0.600 58.683 58.200 -0.194 0.000 0.949 91 S CB -0.052 62.962 63.200 -0.310 0.000 0.774 91 S HN 0.508 nan 8.310 nan 0.000 0.510 92 F N 0.712 120.827 119.950 0.275 0.000 2.458 92 F HA 0.673 5.199 4.527 -0.001 0.000 0.330 92 F C 0.315 176.238 175.800 0.206 0.000 1.082 92 F CA -0.390 57.834 58.000 0.373 0.000 0.995 92 F CB 1.380 40.622 39.000 0.404 0.000 1.170 92 F HN 0.004 nan 8.300 nan 0.000 0.478 93 G N 4.341 112.715 108.800 -0.710 0.000 2.660 93 G HA2 0.624 4.583 3.960 -0.001 0.000 0.290 93 G HA3 0.624 4.583 3.960 -0.001 0.000 0.290 93 G C -1.970 172.454 174.900 -0.794 0.000 1.432 93 G CA -1.096 43.675 45.100 -0.547 0.000 0.807 93 G HN 0.655 nan 8.290 nan 0.000 0.485 94 R N -0.539 119.659 120.500 -0.504 0.000 2.725 94 R HA 0.809 5.149 4.340 -0.001 0.000 0.277 94 R C -1.221 174.593 176.300 -0.810 0.000 0.987 94 R CA -0.735 55.066 56.100 -0.498 0.000 0.901 94 R CB 2.490 32.787 30.300 -0.005 0.000 1.207 94 R HN 0.609 nan 8.270 nan 0.000 0.463 95 T N -0.228 113.875 114.554 -0.751 0.000 2.762 95 T HA 0.815 5.164 4.350 -0.001 0.000 0.301 95 T C -1.809 172.775 174.700 -0.193 0.000 1.299 95 T CA -0.379 61.264 62.100 -0.762 0.000 1.005 95 T CB 1.950 70.501 68.868 -0.528 0.000 1.377 95 T HN 0.732 nan 8.240 nan 0.000 0.504 96 A N 1.007 123.904 122.820 0.129 0.000 2.606 96 A HA 0.765 5.084 4.320 -0.001 0.000 0.293 96 A C -0.244 177.496 177.584 0.259 0.000 1.082 96 A CA -0.448 51.769 52.037 0.300 0.000 0.685 96 A CB 1.137 20.419 19.000 0.470 0.000 1.284 96 A HN 1.099 nan 8.150 nan 0.000 0.408 97 T N -0.150 114.558 114.554 0.257 0.000 2.856 97 T HA 0.531 4.881 4.350 -0.001 0.000 0.292 97 T C 0.517 175.248 174.700 0.052 0.000 0.980 97 T CA 0.334 62.559 62.100 0.208 0.000 1.091 97 T CB 0.435 69.447 68.868 0.239 0.000 0.936 97 T HN 1.606 nan 8.240 nan 0.000 0.503 98 T N 1.790 116.355 114.554 0.017 0.000 2.908 98 T HA 0.087 4.437 4.350 -0.001 0.000 0.301 98 T C 0.757 175.476 174.700 0.033 0.000 1.019 98 T CA -0.563 61.497 62.100 -0.066 0.000 1.152 98 T CB -0.221 68.639 68.868 -0.013 0.000 0.966 98 T HN 0.440 nan 8.240 nan 0.000 0.540 99 F N 1.835 121.832 119.950 0.078 0.000 2.269 99 F HA -0.017 4.510 4.527 -0.001 0.000 0.301 99 F C 2.094 177.929 175.800 0.059 0.000 1.082 99 F CA 0.833 58.882 58.000 0.082 0.000 1.360 99 F CB -0.705 38.346 39.000 0.086 0.000 1.041 99 F HN 0.731 nan 8.300 nan 0.000 0.512 100 D N 0.277 120.791 120.400 0.190 0.000 2.296 100 D HA 0.005 4.645 4.640 -0.001 0.000 0.248 100 D C 2.189 178.539 176.300 0.084 0.000 1.162 100 D CA 0.965 55.038 54.000 0.121 0.000 0.956 100 D CB -1.075 39.779 40.800 0.089 0.000 1.011 100 D HN 0.112 nan 8.370 nan 0.000 0.404 101 A N -0.036 122.817 122.820 0.055 0.000 2.015 101 A HA 0.270 4.589 4.320 -0.001 0.000 0.219 101 A C 1.969 179.569 177.584 0.027 0.000 1.163 101 A CA 2.047 54.104 52.037 0.034 0.000 0.646 101 A CB -1.101 17.910 19.000 0.018 0.000 0.806 101 A HN 0.960 nan 8.150 nan 0.000 0.448 102 G N -0.923 107.902 108.800 0.042 0.000 2.198 102 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.257 102 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.257 102 G C -0.147 174.757 174.900 0.007 0.000 1.042 102 G CA 0.553 45.678 45.100 0.041 0.000 0.791 102 G HN 0.772 nan 8.290 nan 0.000 0.502 103 E N -0.180 120.018 120.200 -0.004 0.000 2.238 103 E HA 0.619 4.969 4.350 -0.001 0.000 0.267 103 E C 0.431 177.023 176.600 -0.014 0.000 0.887 103 E CA -1.423 54.923 56.400 -0.090 0.000 0.769 103 E CB 1.319 30.933 29.700 -0.144 0.000 1.187 103 E HN 0.417 nan 8.360 nan 0.000 0.416 104 W N 2.311 123.604 121.300 -0.012 0.000 2.647 104 W HA 0.661 5.321 4.660 -0.000 0.000 0.353 104 W C -0.985 175.500 176.519 -0.056 0.000 1.080 104 W CA -0.911 56.414 57.345 -0.033 0.000 1.208 104 W CB 0.883 30.318 29.460 -0.043 0.000 1.396 104 W HN 0.527 nan 8.180 nan 0.000 0.573 105 T N 0.058 114.744 114.554 0.219 0.000 2.909 105 T HA 0.699 5.049 4.350 -0.001 0.000 0.299 105 T C -1.730 172.988 174.700 0.029 0.000 1.073 105 T CA -0.767 61.350 62.100 0.028 0.000 0.999 105 T CB 2.312 71.115 68.868 -0.109 0.000 1.098 105 T HN 0.510 nan 8.240 nan 0.000 0.477 106 L N 1.700 122.881 121.223 -0.071 0.000 2.422 106 L HA 0.549 4.888 4.340 -0.001 0.000 0.264 106 L C -1.277 175.414 176.870 -0.300 0.000 0.984 106 L CA -0.522 54.235 54.840 -0.138 0.000 0.819 106 L CB 2.104 44.201 42.059 0.063 0.000 1.330 106 L HN 0.835 nan 8.230 nan 0.000 0.410 107 H N 3.109 122.206 119.070 0.044 0.000 2.595 107 H HA 0.562 5.118 4.556 -0.001 0.000 0.313 107 H C -0.502 174.870 175.328 0.073 0.000 1.023 107 H CA -0.162 55.931 56.048 0.074 0.000 1.218 107 H CB 1.789 31.593 29.762 0.070 0.000 1.403 107 H HN 0.668 nan 8.280 nan 0.000 0.477 108 T N 1.675 116.331 114.554 0.170 0.000 2.606 108 T HA 0.511 4.861 4.350 -0.001 0.000 0.289 108 T C -1.018 173.703 174.700 0.036 0.000 1.113 108 T CA -0.224 61.957 62.100 0.136 0.000 1.106 108 T CB 0.950 69.897 68.868 0.131 0.000 1.611 108 T HN 0.359 nan 8.240 nan 0.000 0.471 109 V N 0.025 119.926 119.914 -0.022 0.000 3.040 109 V HA 0.736 4.856 4.120 -0.001 0.000 0.312 109 V C -0.567 175.419 176.094 -0.180 0.000 1.115 109 V CA -1.114 61.072 62.300 -0.190 0.000 0.998 109 V CB 1.692 33.271 31.823 -0.406 0.000 1.042 109 V HN 0.924 nan 8.190 nan 0.000 0.433 110 K N 3.894 124.147 120.400 -0.244 0.000 2.378 110 K HA 0.355 4.675 4.320 -0.001 0.000 0.288 110 K C -2.260 174.122 176.600 -0.363 0.000 1.057 110 K CA -1.528 54.527 56.287 -0.387 0.000 0.971 110 K CB 0.708 32.911 32.500 -0.496 0.000 0.975 110 K HN 0.700 nan 8.250 nan 0.000 0.475 111 P HA 0.012 nan 4.420 nan 0.000 0.269 111 P C -0.093 177.012 177.300 -0.326 0.000 1.209 111 P CA -0.223 62.670 63.100 -0.346 0.000 0.776 111 P CB 0.903 32.412 31.700 -0.319 0.000 0.876 112 G N 1.500 110.101 108.800 -0.333 0.000 2.580 112 G HA2 0.380 4.340 3.960 -0.001 0.000 0.278 112 G HA3 0.380 4.340 3.960 -0.001 0.000 0.278 112 G C -0.382 174.382 174.900 -0.226 0.000 1.212 112 G CA -0.632 44.316 45.100 -0.252 0.000 0.939 112 G HN 0.367 nan 8.290 nan 0.000 0.513 113 V N -0.175 119.650 119.914 -0.148 0.000 2.686 113 V HA 0.407 4.527 4.120 -0.001 0.000 0.295 113 V C 0.707 176.748 176.094 -0.088 0.000 1.055 113 V CA -0.186 62.062 62.300 -0.087 0.000 1.050 113 V CB 0.954 32.753 31.823 -0.040 0.000 0.984 113 V HN 0.766 nan 8.190 nan 0.000 0.482 114 V N 2.997 122.891 119.914 -0.034 0.000 3.040 114 V HA 0.742 4.862 4.120 -0.001 0.000 0.312 114 V C -0.584 175.541 176.094 0.050 0.000 1.115 114 V CA -0.913 61.387 62.300 0.000 0.000 0.998 114 V CB 2.488 34.316 31.823 0.009 0.000 1.042 114 V HN 0.784 nan 8.190 nan 0.000 0.433 115 N N 2.837 121.565 118.700 0.045 0.000 2.482 115 N HA 0.448 5.188 4.740 -0.001 0.000 0.279 115 N C -0.384 175.153 175.510 0.045 0.000 1.182 115 N CA -0.415 52.660 53.050 0.040 0.000 0.969 115 N CB 0.908 39.410 38.487 0.024 0.000 1.201 115 N HN 1.034 nan 8.380 nan 0.000 0.523 116 N N -0.729 117.987 118.700 0.027 0.000 2.418 116 N HA 0.269 5.008 4.740 -0.001 0.000 0.283 116 N C 0.724 176.239 175.510 0.008 0.000 1.267 116 N CA -0.330 52.725 53.050 0.009 0.000 0.975 116 N CB -0.155 38.326 38.487 -0.010 0.000 1.167 116 N HN 0.432 nan 8.380 nan 0.000 0.581 117 A N -0.527 122.291 122.820 -0.003 0.000 1.940 117 A HA -0.008 4.311 4.320 -0.001 0.000 0.219 117 A C 1.895 179.480 177.584 0.003 0.000 1.176 117 A CA 2.151 54.188 52.037 -0.000 0.000 0.631 117 A CB -1.428 17.568 19.000 -0.007 0.000 0.814 117 A HN 0.903 nan 8.150 nan 0.000 0.446 118 A N -1.821 121.000 122.820 0.001 0.000 2.302 118 A HA 0.434 4.753 4.320 -0.001 0.000 0.219 118 A C 1.699 179.286 177.584 0.005 0.000 1.243 118 A CA 1.060 53.099 52.037 0.003 0.000 0.856 118 A CB -1.120 17.880 19.000 0.001 0.000 0.893 118 A HN 1.909 nan 8.150 nan 0.000 0.491 119 G N -1.568 107.237 108.800 0.008 0.000 2.179 119 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.260 119 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.260 119 G C 0.182 175.087 174.900 0.010 0.000 0.977 119 G CA 0.244 45.350 45.100 0.009 0.000 0.641 119 G HN 0.831 nan 8.290 nan 0.000 0.533 120 V N 2.975 122.894 119.914 0.009 0.000 2.432 120 V HA 0.433 4.553 4.120 -0.001 0.000 0.275 120 V C -1.317 174.788 176.094 0.018 0.000 1.043 120 V CA -1.604 60.702 62.300 0.011 0.000 0.925 120 V CB 1.413 33.241 31.823 0.008 0.000 0.985 120 V HN 0.191 nan 8.190 nan 0.000 0.466 121 P HA 0.111 nan 4.420 nan 0.000 0.265 121 P C -0.624 176.706 177.300 0.050 0.000 1.193 121 P CA 0.211 63.330 63.100 0.031 0.000 0.765 121 P CB 0.555 32.270 31.700 0.024 0.000 0.823 122 M N 1.919 121.565 119.600 0.077 0.000 2.472 122 M HA 0.499 4.979 4.480 -0.001 0.000 0.331 122 M C 0.598 177.003 176.300 0.176 0.000 1.170 122 M CA -0.851 54.521 55.300 0.120 0.000 1.009 122 M CB 2.013 34.688 32.600 0.125 0.000 1.672 122 M HN 0.316 nan 8.290 nan 0.000 0.453 123 A N 3.188 126.158 122.820 0.249 0.000 2.366 123 A HA 0.494 4.813 4.320 -0.001 0.000 0.249 123 A C -2.426 175.321 177.584 0.271 0.000 1.084 123 A CA -1.205 50.993 52.037 0.269 0.000 0.794 123 A CB -0.730 18.494 19.000 0.373 0.000 1.034 123 A HN 0.447 nan 8.150 nan 0.000 0.491 124 P HA 0.085 nan 4.420 nan 0.000 0.261 124 P C -0.551 176.781 177.300 0.052 0.000 1.173 124 P CA 1.148 64.281 63.100 0.055 0.000 0.760 124 P CB 0.131 31.853 31.700 0.036 0.000 0.783 125 H N 1.544 120.516 119.070 -0.164 0.000 3.037 125 H HA 0.515 5.071 4.556 -0.001 0.000 0.336 125 H C -1.593 173.603 175.328 -0.221 0.000 1.323 125 H CA -0.968 54.831 56.048 -0.416 0.000 1.159 125 H CB 0.692 29.963 29.762 -0.819 0.000 1.882 125 H HN 0.166 nan 8.280 nan 0.000 0.535 126 I N 2.279 122.731 120.570 -0.197 0.000 2.436 126 I HA 0.183 4.352 4.170 -0.001 0.000 0.289 126 I C -0.429 175.692 176.117 0.007 0.000 1.010 126 I CA -0.831 60.403 61.300 -0.110 0.000 1.098 126 I CB 1.785 39.704 38.000 -0.136 0.000 1.266 126 I HN 0.403 nan 8.210 nan 0.000 0.434 127 N N 7.493 126.278 118.700 0.141 0.000 2.472 127 N HA 0.532 5.271 4.740 -0.001 0.000 0.277 127 N C -0.735 174.889 175.510 0.189 0.000 1.081 127 N CA -0.086 53.099 53.050 0.225 0.000 0.973 127 N CB 2.140 40.826 38.487 0.331 0.000 1.105 127 N HN 0.433 nan 8.380 nan 0.000 0.470 128 I N 0.644 121.337 120.570 0.205 0.000 2.689 128 I HA 0.256 4.425 4.170 -0.001 0.000 0.299 128 I C -0.193 176.069 176.117 0.243 0.000 1.059 128 I CA -0.625 60.762 61.300 0.144 0.000 1.055 128 I CB 2.042 40.080 38.000 0.063 0.000 1.243 128 I HN 0.229 nan 8.210 nan 0.000 0.425 129 S N 5.256 121.053 115.700 0.162 0.000 2.561 129 S HA 0.574 5.044 4.470 -0.001 0.000 0.303 129 S C -0.963 173.584 174.600 -0.087 0.000 1.110 129 S CA -0.436 57.821 58.200 0.094 0.000 1.034 129 S CB 1.794 65.126 63.200 0.220 0.000 1.010 129 S HN 0.391 nan 8.310 nan 0.000 0.482 130 L N 4.266 125.342 121.223 -0.245 0.000 2.313 130 L HA 0.771 5.111 4.340 -0.001 0.000 0.283 130 L C -1.781 174.893 176.870 -0.326 0.000 1.013 130 L CA -0.162 54.574 54.840 -0.174 0.000 0.816 130 L CB 0.330 42.329 42.059 -0.099 0.000 1.236 130 L HN 0.513 nan 8.230 nan 0.000 0.419 131 F N 4.168 124.175 119.950 0.095 0.000 2.561 131 F HA 0.945 5.472 4.527 -0.001 0.000 0.321 131 F C 0.317 176.190 175.800 0.121 0.000 1.065 131 F CA -0.104 57.983 58.000 0.144 0.000 0.934 131 F CB 2.060 41.233 39.000 0.289 0.000 1.215 131 F HN 0.751 nan 8.300 nan 0.000 0.471 132 A N 1.473 124.429 122.820 0.227 0.000 2.522 132 A HA 0.538 4.858 4.320 -0.001 0.000 0.294 132 A C -1.145 176.466 177.584 0.045 0.000 1.001 132 A CA -1.253 50.855 52.037 0.119 0.000 0.642 132 A CB 0.931 19.991 19.000 0.100 0.000 1.326 132 A HN 0.909 nan 8.150 nan 0.000 0.435 133 R N 0.525 121.023 120.500 -0.002 0.000 2.570 133 R HA 0.455 4.795 4.340 -0.001 0.000 0.277 133 R C 0.980 177.268 176.300 -0.019 0.000 1.039 133 R CA 1.027 57.104 56.100 -0.038 0.000 1.065 133 R CB 0.275 30.521 30.300 -0.090 0.000 0.964 133 R HN 2.593 nan 8.270 nan 0.000 0.428 134 G N 2.805 111.591 108.800 -0.023 0.000 2.217 134 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.246 134 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.246 134 G C 0.147 175.028 174.900 -0.033 0.000 0.990 134 G CA 0.152 45.239 45.100 -0.023 0.000 0.627 134 G HN 0.595 nan 8.290 nan 0.000 0.522 135 I N 2.124 122.678 120.570 -0.028 0.000 2.291 135 I HA 0.228 4.398 4.170 -0.001 0.000 0.290 135 I C 1.098 177.190 176.117 -0.042 0.000 1.050 135 I CA -0.890 60.374 61.300 -0.060 0.000 1.245 135 I CB 1.079 39.030 38.000 -0.081 0.000 1.405 135 I HN -0.025 nan 8.210 nan 0.000 0.478 136 N N 5.537 124.202 118.700 -0.058 0.000 2.120 136 N HA 0.009 4.749 4.740 -0.001 0.000 0.188 136 N C 0.317 175.805 175.510 -0.037 0.000 1.024 136 N CA 1.337 54.363 53.050 -0.039 0.000 0.852 136 N CB 0.559 39.020 38.487 -0.044 0.000 1.003 136 N HN 0.526 nan 8.380 nan 0.000 0.424 137 I N 1.352 121.864 120.570 -0.097 0.000 2.569 137 I HA 0.069 4.239 4.170 -0.001 0.000 0.290 137 I C -0.368 175.566 176.117 -0.305 0.000 1.088 137 I CA -0.899 60.312 61.300 -0.147 0.000 1.047 137 I CB 1.491 39.383 38.000 -0.180 0.000 1.237 137 I HN 0.153 nan 8.210 nan 0.000 0.421 138 H N 6.869 125.711 119.070 -0.381 0.000 3.016 138 H HA 0.137 4.692 4.556 -0.001 0.000 0.345 138 H C -1.407 173.506 175.328 -0.691 0.000 1.066 138 H CA -0.080 55.548 56.048 -0.699 0.000 1.390 138 H CB 0.457 29.392 29.762 -1.377 0.000 1.344 138 H HN 0.484 nan 8.280 nan 0.000 0.605 139 L N 3.859 124.697 121.223 -0.641 0.000 2.289 139 L HA 0.208 4.548 4.340 -0.001 0.000 0.285 139 L C 0.335 177.001 176.870 -0.339 0.000 1.049 139 L CA -0.614 53.858 54.840 -0.614 0.000 0.804 139 L CB 0.863 42.369 42.059 -0.921 0.000 1.195 139 L HN 0.579 nan 8.230 nan 0.000 0.428 140 H N 1.503 120.601 119.070 0.047 0.000 2.458 140 H HA 0.538 5.093 4.556 -0.001 0.000 0.330 140 H C -0.271 175.352 175.328 0.491 0.000 1.111 140 H CA -0.173 56.046 56.048 0.285 0.000 1.245 140 H CB 2.217 32.187 29.762 0.348 0.000 1.456 140 H HN 0.527 nan 8.280 nan 0.000 0.488 141 T N 2.020 116.948 114.554 0.623 0.000 2.731 141 T HA 0.510 4.860 4.350 -0.001 0.000 0.300 141 T C -1.010 173.988 174.700 0.496 0.000 1.283 141 T CA -0.766 61.659 62.100 0.541 0.000 1.005 141 T CB 1.764 70.860 68.868 0.380 0.000 1.420 141 T HN 0.600 nan 8.240 nan 0.000 0.503 142 R N 0.959 121.725 120.500 0.444 0.000 2.744 142 R HA 0.604 4.943 4.340 -0.001 0.000 0.279 142 R C -1.327 174.933 176.300 -0.067 0.000 0.977 142 R CA -0.863 55.354 56.100 0.194 0.000 0.906 142 R CB 2.141 32.572 30.300 0.218 0.000 1.197 142 R HN 0.540 nan 8.270 nan 0.000 0.463 143 L N 3.101 124.086 121.223 -0.397 0.000 2.287 143 L HA 0.487 4.827 4.340 -0.001 0.000 0.287 143 L C -1.361 175.075 176.870 -0.723 0.000 1.022 143 L CA -0.579 53.784 54.840 -0.794 0.000 0.814 143 L CB 0.580 42.016 42.059 -1.039 0.000 1.217 143 L HN 0.558 nan 8.230 nan 0.000 0.420 144 Y N 3.704 123.693 120.300 -0.519 0.000 2.596 144 Y HA 0.535 5.085 4.550 -0.001 0.000 0.326 144 Y C -0.530 174.934 175.900 -0.726 0.000 1.167 144 Y CA -0.323 57.525 58.100 -0.421 0.000 1.246 144 Y CB 1.441 39.839 38.460 -0.103 0.000 1.347 144 Y HN 0.359 nan 8.280 nan 0.000 0.515 145 F N 0.599 120.578 119.950 0.048 0.000 2.495 145 F HA 0.220 4.747 4.527 -0.000 0.000 0.327 145 F C 0.918 176.764 175.800 0.077 0.000 1.103 145 F CA -1.130 56.816 58.000 -0.089 0.000 0.949 145 F CB 1.206 40.020 39.000 -0.309 0.000 1.142 145 F HN 0.553 nan 8.300 nan 0.000 0.457 146 D N 0.178 120.767 120.400 0.315 0.000 2.264 146 D HA -0.182 4.457 4.640 -0.001 0.000 0.208 146 D C 0.793 177.228 176.300 0.226 0.000 0.966 146 D CA 1.082 55.230 54.000 0.246 0.000 0.864 146 D CB -0.502 40.428 40.800 0.217 0.000 0.933 146 D HN 0.590 nan 8.370 nan 0.000 0.499 147 D N -0.088 120.485 120.400 0.288 0.000 2.325 147 D HA -0.030 4.609 4.640 -0.001 0.000 0.234 147 D C 0.303 176.691 176.300 0.147 0.000 1.122 147 D CA 0.014 54.133 54.000 0.199 0.000 0.850 147 D CB -0.176 40.748 40.800 0.205 0.000 0.921 147 D HN 0.147 nan 8.370 nan 0.000 0.513 148 E N 0.074 120.372 120.200 0.164 0.000 3.157 148 E HA 0.308 4.658 4.350 -0.001 0.000 0.203 148 E C 1.055 177.722 176.600 0.112 0.000 0.982 148 E CA -0.263 56.214 56.400 0.128 0.000 1.217 148 E CB 0.960 30.758 29.700 0.163 0.000 1.123 148 E HN 0.272 nan 8.360 nan 0.000 0.457 149 A N 0.795 123.669 122.820 0.091 0.000 1.927 149 A HA -0.310 4.010 4.320 -0.001 0.000 0.220 149 A C 2.141 179.753 177.584 0.045 0.000 1.185 149 A CA 1.643 53.717 52.037 0.062 0.000 0.639 149 A CB -0.245 18.785 19.000 0.051 0.000 0.820 149 A HN 0.269 nan 8.150 nan 0.000 0.451 150 Q N -0.937 118.889 119.800 0.043 0.000 1.985 150 Q HA -0.189 4.151 4.340 -0.001 0.000 0.207 150 Q C 2.532 178.553 176.000 0.035 0.000 0.996 150 Q CA 1.821 57.643 55.803 0.032 0.000 0.851 150 Q CB -0.439 28.315 28.738 0.026 0.000 0.921 150 Q HN 0.697 nan 8.270 nan 0.000 0.418 151 A N 1.425 124.275 122.820 0.050 0.000 1.883 151 A HA -0.272 4.047 4.320 -0.001 0.000 0.217 151 A C 1.752 179.377 177.584 0.069 0.000 1.186 151 A CA 1.925 54.001 52.037 0.065 0.000 0.624 151 A CB -0.821 18.229 19.000 0.084 0.000 0.822 151 A HN 0.376 nan 8.150 nan 0.000 0.444 152 N N 0.614 119.357 118.700 0.072 0.000 2.137 152 N HA -0.158 4.582 4.740 -0.001 0.000 0.190 152 N C 1.738 177.228 175.510 -0.034 0.000 1.017 152 N CA 1.697 54.754 53.050 0.011 0.000 0.859 152 N CB -0.679 37.804 38.487 -0.006 0.000 1.002 152 N HN 0.513 nan 8.380 nan 0.000 0.428 153 A N 0.715 123.530 122.820 -0.008 0.000 2.067 153 A HA -0.062 4.258 4.320 -0.001 0.000 0.219 153 A C 1.875 179.453 177.584 -0.011 0.000 1.158 153 A CA 1.176 53.204 52.037 -0.014 0.000 0.661 153 A CB -0.014 18.985 19.000 -0.001 0.000 0.801 153 A HN 0.068 nan 8.150 nan 0.000 0.452 154 K N -1.087 119.315 120.400 0.003 0.000 2.374 154 K HA 0.102 4.421 4.320 -0.001 0.000 0.196 154 K C 0.249 176.856 176.600 0.011 0.000 1.023 154 K CA -0.091 56.201 56.287 0.008 0.000 1.103 154 K CB -0.710 31.801 32.500 0.018 0.000 0.848 154 K HN 0.421 nan 8.250 nan 0.000 0.528 155 C N 4.697 124.002 119.300 0.009 0.000 2.638 155 C HA 0.075 4.535 4.460 -0.001 0.000 0.410 155 C C -0.772 174.216 174.990 -0.003 0.000 1.404 155 C CA -1.489 57.542 59.018 0.022 0.000 1.651 155 C CB 0.301 28.067 27.740 0.044 0.000 2.495 155 C HN 0.281 nan 8.230 nan 0.000 0.606 156 P HA -0.076 nan 4.420 nan 0.000 0.223 156 P C 1.396 178.681 177.300 -0.025 0.000 1.151 156 P CA 1.277 64.371 63.100 -0.010 0.000 0.787 156 P CB 0.108 31.803 31.700 -0.009 0.000 0.788 157 V N -0.108 119.784 119.914 -0.036 0.000 2.331 157 V HA -0.117 4.002 4.120 -0.001 0.000 0.242 157 V C 2.530 178.615 176.094 -0.016 0.000 1.034 157 V CA 0.996 63.256 62.300 -0.068 0.000 1.027 157 V CB -1.190 30.537 31.823 -0.161 0.000 0.667 157 V HN -0.003 nan 8.190 nan 0.000 0.457 158 L N 0.913 122.111 121.223 -0.041 0.000 2.127 158 L HA -0.106 4.234 4.340 -0.001 0.000 0.211 158 L C 2.043 178.890 176.870 -0.037 0.000 1.089 158 L CA 1.761 56.547 54.840 -0.090 0.000 0.757 158 L CB -1.068 40.792 42.059 -0.333 0.000 0.899 158 L HN 0.346 nan 8.230 nan 0.000 0.434 159 N N -0.780 117.903 118.700 -0.029 0.000 2.512 159 N HA -0.074 4.666 4.740 -0.001 0.000 0.183 159 N C 1.671 177.186 175.510 0.008 0.000 1.073 159 N CA 0.699 53.741 53.050 -0.013 0.000 0.911 159 N CB 0.059 38.538 38.487 -0.014 0.000 0.964 159 N HN 0.416 nan 8.380 nan 0.000 0.447 160 L N 0.577 121.816 121.223 0.027 0.000 2.418 160 L HA 0.154 4.494 4.340 -0.001 0.000 0.218 160 L C 0.571 177.480 176.870 0.065 0.000 1.125 160 L CA 0.193 55.062 54.840 0.047 0.000 0.835 160 L CB 0.062 42.154 42.059 0.054 0.000 0.953 160 L HN -0.009 nan 8.230 nan 0.000 0.454 161 I N 0.348 120.959 120.570 0.068 0.000 2.436 161 I HA -0.047 4.122 4.170 -0.001 0.000 0.289 161 I C 1.412 177.542 176.117 0.020 0.000 1.083 161 I CA 0.024 61.355 61.300 0.053 0.000 1.372 161 I CB 0.790 38.817 38.000 0.045 0.000 1.408 161 I HN 0.173 nan 8.210 nan 0.000 0.516 162 E N 4.043 124.254 120.200 0.018 0.000 2.048 162 E HA -0.211 4.139 4.350 -0.001 0.000 0.202 162 E C 0.402 177.001 176.600 -0.002 0.000 1.021 162 E CA 1.316 57.721 56.400 0.008 0.000 0.825 162 E CB 0.096 29.801 29.700 0.008 0.000 0.756 162 E HN 0.554 nan 8.360 nan 0.000 0.454 163 Q N 0.500 120.296 119.800 -0.008 0.000 2.337 163 Q HA 0.076 4.416 4.340 -0.001 0.000 0.255 163 Q C -1.709 174.279 176.000 -0.020 0.000 0.997 163 Q CA -1.852 53.942 55.803 -0.015 0.000 0.925 163 Q CB 1.037 29.763 28.738 -0.019 0.000 1.212 163 Q HN 0.116 nan 8.270 nan 0.000 0.436 164 P HA -0.225 nan 4.420 nan 0.000 0.216 164 P C 0.491 177.774 177.300 -0.028 0.000 1.150 164 P CA 1.394 64.480 63.100 -0.024 0.000 0.843 164 P CB 0.550 32.239 31.700 -0.019 0.000 0.787 165 Q N 0.057 119.841 119.800 -0.026 0.000 2.096 165 Q HA -0.122 4.218 4.340 -0.001 0.000 0.204 165 Q C 2.333 178.310 176.000 -0.039 0.000 0.982 165 Q CA 1.500 57.285 55.803 -0.029 0.000 0.850 165 Q CB -0.896 27.826 28.738 -0.027 0.000 0.901 165 Q HN 0.354 nan 8.270 nan 0.000 0.422 166 R N 0.343 120.816 120.500 -0.045 0.000 2.148 166 R HA 0.024 4.363 4.340 -0.001 0.000 0.227 166 R C 2.134 178.394 176.300 -0.066 0.000 1.103 166 R CA 0.825 56.887 56.100 -0.063 0.000 0.983 166 R CB -0.172 30.086 30.300 -0.070 0.000 0.874 166 R HN 0.260 nan 8.270 nan 0.000 0.451 167 R N 1.019 121.487 120.500 -0.053 0.000 2.120 167 R HA -0.133 4.206 4.340 -0.001 0.000 0.234 167 R C 1.853 178.121 176.300 -0.054 0.000 1.123 167 R CA 1.316 57.379 56.100 -0.062 0.000 0.975 167 R CB -0.129 30.128 30.300 -0.071 0.000 0.866 167 R HN 0.378 nan 8.270 nan 0.000 0.446 168 E N -0.046 120.131 120.200 -0.037 0.000 2.204 168 E HA -0.156 4.194 4.350 -0.001 0.000 0.195 168 E C 1.902 178.506 176.600 0.008 0.000 0.990 168 E CA 1.628 58.020 56.400 -0.012 0.000 0.821 168 E CB -0.133 29.560 29.700 -0.012 0.000 0.750 168 E HN 0.454 nan 8.360 nan 0.000 0.477 169 T N -0.659 113.882 114.554 -0.022 0.000 2.946 169 T HA -0.101 4.248 4.350 -0.001 0.000 0.271 169 T C 1.677 176.418 174.700 0.068 0.000 1.104 169 T CA 0.736 62.814 62.100 -0.036 0.000 1.114 169 T CB -0.131 68.667 68.868 -0.115 0.000 0.867 169 T HN 0.109 nan 8.240 nan 0.000 0.513 170 L N -0.372 120.930 121.223 0.132 0.000 2.567 170 L HA 0.434 4.774 4.340 -0.001 0.000 0.225 170 L C 0.469 177.550 176.870 0.352 0.000 1.119 170 L CA -0.043 54.986 54.840 0.316 0.000 0.871 170 L CB -0.016 42.170 42.059 0.211 0.000 1.036 170 L HN 0.280 nan 8.230 nan 0.000 0.459 171 I N 0.850 121.558 120.570 0.230 0.000 2.312 171 I HA 0.216 4.386 4.170 -0.001 0.000 0.291 171 I C 0.670 176.924 176.117 0.228 0.000 1.031 171 I CA -0.168 61.239 61.300 0.178 0.000 1.293 171 I CB 1.282 39.347 38.000 0.109 0.000 1.403 171 I HN -0.055 nan 8.210 nan 0.000 0.484 172 A N 5.313 128.231 122.820 0.163 0.000 2.388 172 A HA 0.639 4.959 4.320 -0.001 0.000 0.257 172 A C 0.358 178.130 177.584 0.313 0.000 1.095 172 A CA -0.565 51.626 52.037 0.258 0.000 0.791 172 A CB 0.260 19.339 19.000 0.132 0.000 1.029 172 A HN 0.713 nan 8.150 nan 0.000 0.489 173 K N 2.779 123.360 120.400 0.301 0.000 2.267 173 K HA 0.404 4.724 4.320 -0.001 0.000 0.282 173 K C 0.183 176.928 176.600 0.241 0.000 1.078 173 K CA -0.441 55.993 56.287 0.246 0.000 0.903 173 K CB 0.222 32.804 32.500 0.137 0.000 1.111 173 K HN 0.871 nan 8.250 nan 0.000 0.475 174 R N 0.992 121.617 120.500 0.210 0.000 2.590 174 R HA 0.409 4.748 4.340 -0.001 0.000 0.274 174 R C 0.158 176.383 176.300 -0.124 0.000 1.061 174 R CA 0.769 56.758 56.100 -0.186 0.000 1.081 174 R CB -0.061 30.108 30.300 -0.217 0.000 0.984 174 R HN 1.017 nan 8.270 nan 0.000 0.448 175 C N 0.247 119.427 119.300 -0.201 0.000 3.292 175 C HA 0.700 5.160 4.460 -0.001 0.000 0.369 175 C C -1.123 173.784 174.990 -0.139 0.000 1.664 175 C CA -1.054 57.896 59.018 -0.115 0.000 1.204 175 C CB 1.390 29.095 27.740 -0.059 0.000 1.978 175 C HN 0.810 nan 8.230 nan 0.000 0.435 176 E N -0.560 119.590 120.200 -0.083 0.000 2.314 176 E HA 0.737 5.086 4.350 -0.001 0.000 0.272 176 E C -1.810 174.766 176.600 -0.040 0.000 0.884 176 E CA -0.440 55.920 56.400 -0.066 0.000 0.753 176 E CB 2.179 31.850 29.700 -0.048 0.000 1.213 176 E HN 0.684 nan 8.360 nan 0.000 0.432 177 V N 5.064 124.962 119.914 -0.026 0.000 2.380 177 V HA 0.255 4.375 4.120 -0.001 0.000 0.286 177 V C -0.924 175.170 176.094 0.001 0.000 1.015 177 V CA -0.640 61.653 62.300 -0.011 0.000 0.834 177 V CB 1.456 33.273 31.823 -0.009 0.000 1.009 177 V HN 0.981 nan 8.190 nan 0.000 0.428 178 D N 3.983 124.383 120.400 -0.001 0.000 2.737 178 D HA -0.188 4.451 4.640 -0.001 0.000 0.238 178 D C 1.182 177.482 176.300 -0.000 0.000 1.157 178 D CA 0.973 54.974 54.000 0.003 0.000 0.694 178 D CB -0.807 40.000 40.800 0.011 0.000 1.021 178 D HN 1.351 nan 8.370 nan 0.000 0.420 179 G N 0.427 109.222 108.800 -0.007 0.000 2.258 179 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.274 179 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.274 179 G C 0.229 175.123 174.900 -0.010 0.000 1.021 179 G CA 1.242 46.336 45.100 -0.011 0.000 0.798 179 G HN 0.714 nan 8.290 nan 0.000 0.507 180 K N 0.321 120.716 120.400 -0.007 0.000 2.270 180 K HA 0.651 4.971 4.320 -0.001 0.000 0.255 180 K C 0.434 177.022 176.600 -0.019 0.000 0.936 180 K CA -0.360 55.928 56.287 0.002 0.000 0.809 180 K CB 1.071 33.587 32.500 0.027 0.000 1.131 180 K HN 0.002 nan 8.250 nan 0.000 0.427 181 T N 2.436 116.975 114.554 -0.024 0.000 2.853 181 T HA 0.444 4.794 4.350 -0.001 0.000 0.298 181 T C -0.257 174.399 174.700 -0.073 0.000 0.978 181 T CA -0.095 61.952 62.100 -0.088 0.000 1.152 181 T CB 0.697 69.504 68.868 -0.101 0.000 0.914 181 T HN 0.653 nan 8.240 nan 0.000 0.539 182 A N 3.081 125.802 122.820 -0.165 0.000 2.423 182 A HA 0.797 5.117 4.320 -0.001 0.000 0.304 182 A C -1.663 175.788 177.584 -0.220 0.000 1.104 182 A CA -0.884 51.099 52.037 -0.089 0.000 0.757 182 A CB 1.316 20.289 19.000 -0.045 0.000 1.313 182 A HN 0.767 nan 8.150 nan 0.000 0.423 183 Y N -0.006 120.347 120.300 0.088 0.000 2.386 183 Y HA 0.543 5.093 4.550 -0.000 0.000 0.334 183 Y C 0.179 176.125 175.900 0.077 0.000 1.002 183 Y CA -0.384 57.792 58.100 0.127 0.000 1.068 183 Y CB 2.051 40.652 38.460 0.235 0.000 1.203 183 Y HN 0.782 nan 8.280 nan 0.000 0.443 184 R N 3.729 124.360 120.500 0.219 0.000 2.255 184 R HA 0.498 4.838 4.340 -0.001 0.000 0.326 184 R C -1.932 174.506 176.300 0.231 0.000 0.986 184 R CA -0.437 55.735 56.100 0.119 0.000 0.847 184 R CB 0.486 30.813 30.300 0.046 0.000 1.111 184 R HN 0.619 nan 8.270 nan 0.000 0.452 185 F N 4.691 124.657 119.950 0.027 0.000 2.513 185 F HA 0.346 4.872 4.527 -0.001 0.000 0.358 185 F C -1.166 174.737 175.800 0.172 0.000 1.118 185 F CA -0.947 57.130 58.000 0.128 0.000 1.037 185 F CB 1.021 40.152 39.000 0.219 0.000 1.276 185 F HN 0.518 nan 8.300 nan 0.000 0.446 186 D N 6.184 126.425 120.400 -0.264 0.000 2.210 186 D HA 0.442 5.082 4.640 -0.001 0.000 0.249 186 D C -0.202 175.871 176.300 -0.378 0.000 1.062 186 D CA 0.170 54.078 54.000 -0.155 0.000 0.891 186 D CB 2.177 43.006 40.800 0.048 0.000 1.186 186 D HN 0.400 nan 8.370 nan 0.000 0.432 187 I N 2.035 122.547 120.570 -0.097 0.000 2.433 187 I HA 0.317 4.486 4.170 -0.001 0.000 0.292 187 I C 0.208 176.399 176.117 0.124 0.000 1.001 187 I CA -0.750 60.515 61.300 -0.057 0.000 1.119 187 I CB 1.353 39.418 38.000 0.108 0.000 1.289 187 I HN -0.040 nan 8.210 nan 0.000 0.438 188 R N 6.507 127.056 120.500 0.081 0.000 2.288 188 R HA 0.449 4.788 4.340 -0.001 0.000 0.326 188 R C 0.587 176.999 176.300 0.186 0.000 0.959 188 R CA -0.534 55.649 56.100 0.139 0.000 0.834 188 R CB 1.712 32.034 30.300 0.037 0.000 1.157 188 R HN 0.680 nan 8.270 nan 0.000 0.470 189 I N 0.761 121.468 120.570 0.229 0.000 2.315 189 I HA -0.206 3.964 4.170 -0.001 0.000 0.248 189 I C 1.059 177.304 176.117 0.213 0.000 1.117 189 I CA 1.450 62.913 61.300 0.271 0.000 1.404 189 I CB 0.103 38.168 38.000 0.109 0.000 1.071 189 I HN 0.505 nan 8.210 nan 0.000 0.419 190 Q N -0.493 119.379 119.800 0.119 0.000 2.418 190 Q HA 0.459 4.799 4.340 -0.001 0.000 0.282 190 Q C -0.192 175.824 176.000 0.027 0.000 1.044 190 Q CA 0.094 55.938 55.803 0.067 0.000 0.813 190 Q CB 2.243 31.006 28.738 0.042 0.000 1.428 190 Q HN 0.283 nan 8.270 nan 0.000 0.402 191 G N 2.335 111.140 108.800 0.009 0.000 2.498 191 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.245 191 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.245 191 G C -0.500 174.384 174.900 -0.028 0.000 1.204 191 G CA 0.122 45.214 45.100 -0.014 0.000 0.933 191 G HN 0.856 nan 8.290 nan 0.000 0.574 192 E N 1.627 121.802 120.200 -0.042 0.000 2.480 192 E HA 0.389 4.739 4.350 -0.001 0.000 0.258 192 E C 1.349 177.910 176.600 -0.064 0.000 0.984 192 E CA 0.967 57.335 56.400 -0.054 0.000 0.930 192 E CB -0.302 29.360 29.700 -0.063 0.000 0.936 192 E HN 2.464 nan 8.360 nan 0.000 0.466 193 G N 3.682 112.443 108.800 -0.064 0.000 2.203 193 G HA2 -0.401 3.558 3.960 -0.001 0.000 0.263 193 G HA3 -0.401 3.558 3.960 -0.001 0.000 0.263 193 G C 0.117 174.966 174.900 -0.085 0.000 1.012 193 G CA 0.586 45.641 45.100 -0.076 0.000 0.749 193 G HN 0.768 nan 8.290 nan 0.000 0.512 194 E N 0.814 120.973 120.200 -0.069 0.000 2.529 194 E HA 0.230 4.579 4.350 -0.001 0.000 0.259 194 E C 0.696 177.190 176.600 -0.178 0.000 0.966 194 E CA 0.454 56.813 56.400 -0.068 0.000 0.937 194 E CB 0.233 29.918 29.700 -0.025 0.000 0.923 194 E HN 0.243 nan 8.360 nan 0.000 0.468 195 T N 3.360 117.743 114.554 -0.285 0.000 2.926 195 T HA 0.088 4.438 4.350 -0.001 0.000 0.307 195 T C -0.108 174.080 174.700 -0.853 0.000 1.059 195 T CA -0.689 61.094 62.100 -0.527 0.000 1.122 195 T CB 0.978 69.468 68.868 -0.629 0.000 0.972 195 T HN 0.292 nan 8.240 nan 0.000 0.545 196 V N 3.907 123.429 119.914 -0.654 0.000 2.655 196 V HA 0.237 4.357 4.120 -0.001 0.000 0.300 196 V C -0.321 175.183 176.094 -0.983 0.000 1.044 196 V CA 0.228 62.130 62.300 -0.664 0.000 1.095 196 V CB -0.313 31.202 31.823 -0.513 0.000 0.952 196 V HN 0.624 nan 8.190 nan 0.000 0.485 197 F N 4.230 123.956 119.950 -0.373 0.000 2.532 197 F HA 0.714 5.240 4.527 -0.000 0.000 0.321 197 F C -0.238 175.394 175.800 -0.280 0.000 1.089 197 F CA -0.852 56.979 58.000 -0.280 0.000 0.926 197 F CB 1.453 40.378 39.000 -0.124 0.000 1.168 197 F HN 0.247 nan 8.300 nan 0.000 0.459 198 F N 0.464 120.614 119.950 0.334 0.000 2.483 198 F HA 0.502 5.028 4.527 -0.001 0.000 0.329 198 F C -0.258 175.655 175.800 0.188 0.000 1.064 198 F CA -0.978 57.184 58.000 0.269 0.000 0.986 198 F CB 1.210 40.419 39.000 0.349 0.000 1.218 198 F HN 0.266 nan 8.300 nan 0.000 0.484 199 D N 1.085 121.697 120.400 0.353 0.000 2.649 199 D HA 0.550 5.190 4.640 -0.001 0.000 0.249 199 D C -1.232 175.155 176.300 0.144 0.000 1.112 199 D CA -0.216 53.839 54.000 0.092 0.000 0.850 199 D CB 1.223 42.066 40.800 0.071 0.000 1.399 199 D HN 0.286 nan 8.370 nan 0.000 0.503 200 F N 0.000 119.980 119.950 0.050 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 200 F CB 0.000 38.952 39.000 -0.080 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574